4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C₂₈H₂₂F₄N₆O₃ — CID 135338509

About 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135338509) has the molecular formula C₂₈H₂₂F₄N₆O₃ and a molecular weight of 566.52 g/mol. Its IUPAC name is 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 135338509
• Molecular Formula: C₂₈H₂₂F₄N₆O₃
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.17
• IUPAC Name: 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)c2c(CO)nccn12
• InChI: InChI=1S/C28H22F4N6O3/c1-2-4-23(40)37-11-3-5-21(37)26-36-24(25-20(15-39)33-10-12-38(25)26)18-7-6-16(13-19(18)29)27(41)35-22-14-17(8-9-34-22)28(30,31)32/h6-10,12-14,21,39H,3,5,11,15H2,1H3,(H,34,35,41)
• InChIKey: KICRCDVAYMFHNC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 112.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135338509) is 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)c2c(CO)nccn12.

What is the InChIKey of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is KICRCDVAYMFHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O3/c1-2-4-23(40)37-11-3-5-21(37)26-36-24(25-20(15-39)33-10-12-38(25)26)18-7-6-16(13-19(18)29)27(41)35-22-14-17(8-9-34-22)28(30,31)32/h6-10,12-14,21,39H,3,5,11,15H2,1H3,(H,34,35,41).

What are the key properties of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 566.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135338509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135338509 — identifiers, structure, computed properties (public domain)

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